#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2khq s ILE 2 N 0.00 0.59 0.42 3.17 2.07 -1.26 -5.10 121.20 121.09 2khq s ILE 2 Ca 0.00 -1.62 -0.23 0.00 -1.41 0.00 0.00 60.65 57.39 2khq s ILE 2 Cb 0.00 -1.28 -0.09 0.00 0.13 0.00 0.00 42.46 41.22 2khq s ILE 2 CO 0.00 -0.71 1.05 0.42 -1.91 0.00 0.00 174.94 173.79 2khq s THR 3 N -2.85 3.74 0.32 4.00 -4.23 -1.26 -2.45 115.64 112.92 2khq s THR 3 Ca 0.04 1.28 0.01 0.00 -1.18 0.00 0.00 61.69 61.83 2khq s THR 3 Cb 0.00 -3.63 0.19 0.00 1.34 0.00 0.00 72.50 70.40 2khq s THR 3 CO -0.03 -0.05 1.90 0.15 -0.54 0.00 0.00 174.62 176.05 2khq h PHE 4 N 2.30 0.76 0.79 3.99 3.57 -1.05 -0.00 116.94 127.30 2khq h PHE 4 Ca -0.49 -0.04 -0.04 0.00 3.53 0.00 0.00 57.97 60.94 2khq h PHE 4 Cb 1.22 -0.24 0.00 0.00 2.79 0.00 0.00 35.95 39.72 2khq h PHE 4 CO 0.58 0.60 -0.41 0.00 -2.23 0.00 0.00 178.31 176.85 2khq h ALA 5 N 1.47 -1.11 -0.31 2.41 0.00 -1.78 0.24 119.26 120.18 2khq h ALA 5 Ca 0.18 -0.24 -0.08 0.00 0.00 0.00 0.00 54.91 54.77 2khq h ALA 5 Cb 0.17 0.46 -0.02 0.00 0.00 0.00 0.00 17.79 18.40 2khq h ALA 5 CO -0.02 -1.13 -0.16 0.22 0.00 0.00 0.00 179.25 178.17 2khq h ASP 6 N -1.10 0.54 -0.25 0.00 3.58 -1.90 -2.70 116.42 114.58 2khq h ASP 6 Ca -0.11 -0.16 0.00 0.00 0.42 0.00 0.00 57.03 57.19 2khq h ASP 6 Cb 0.86 -0.14 -0.01 0.00 1.72 0.00 0.00 39.33 41.75 2khq h ASP 6 CO 0.16 0.72 0.16 0.22 -2.88 0.00 0.00 179.24 177.62 2khq h TYR 7 N 0.50 0.32 -0.07 0.28 3.20 -0.87 -0.88 116.97 119.46 2khq h TYR 7 Ca 0.09 0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.96 2khq h TYR 7 Cb 0.57 -0.11 -0.00 0.00 1.54 0.00 0.00 36.73 38.72 2khq h TYR 7 CO 0.02 0.22 0.05 0.35 -1.64 0.00 0.00 178.16 177.16 2khq h PHE 8 N 0.33 0.09 -0.57 -3.82 3.57 -0.64 0.19 116.94 116.09 2khq h PHE 8 Ca 0.09 0.00 -0.08 0.00 3.53 0.00 0.00 57.97 61.52 2khq h PHE 8 Cb -0.02 -0.03 -0.02 0.00 2.79 0.00 0.00 35.95 38.67 2khq h PHE 8 CO -0.05 0.06 0.06 -0.92 -2.23 0.00 0.00 178.31 175.23 2khq h TYR 9 N 0.09 1.05 -0.24 0.41 3.20 -1.43 -0.38 116.97 119.68 2khq h TYR 9 Ca 0.03 -0.16 -0.01 0.00 3.14 0.00 0.00 58.73 61.73 2khq h TYR 9 Cb -0.01 -0.28 -0.01 0.00 1.54 0.00 0.00 36.73 37.97 2khq h TYR 9 CO -0.07 0.92 0.12 0.37 -1.64 0.00 0.00 178.16 177.86 2khq h GLN 10 N 0.87 0.34 -0.22 1.82 4.15 -0.90 0.13 115.11 121.30 2khq h GLN 10 Ca 0.17 -0.05 0.04 0.00 0.77 0.00 0.00 58.65 59.58 2khq h GLN 10 Cb 0.47 -0.06 -0.04 0.00 0.21 0.00 0.00 27.48 28.05 2khq h GLN 10 CO 0.02 0.34 -0.04 2.35 -1.93 0.00 0.00 178.83 179.58 2khq h TRP 11 N 0.26 -0.08 -0.15 3.99 7.01 -0.44 -2.57 115.95 123.97 2khq h TRP 11 Ca 0.08 0.02 -0.00 0.00 2.11 0.00 0.00 58.89 61.10 2khq h TRP 11 Cb 0.11 0.07 -0.01 0.00 -2.10 0.00 0.00 29.16 27.23 2khq h TRP 11 CO -0.02 -0.07 0.08 -0.92 -2.79 0.00 0.00 178.44 174.71 2khq h TYR 12 N 0.02 0.21 -0.46 2.65 3.20 -0.78 -1.29 116.97 120.52 2khq h TYR 12 Ca 0.10 -0.01 0.00 0.00 3.14 0.00 0.00 58.73 61.97 2khq h TYR 12 Cb 0.15 -0.07 -0.02 0.00 1.54 0.00 0.00 36.73 38.33 2khq h TYR 12 CO -0.21 0.21 0.30 1.49 -1.64 0.00 0.00 178.16 178.31 2khq h GLU 13 N 0.14 0.61 0.00 1.82 4.81 -0.56 0.25 114.58 121.64 2khq h GLU 13 Ca 0.05 -0.04 -0.14 0.00 -0.13 0.00 0.00 59.36 59.11 2khq h GLU 13 Cb 0.08 -0.14 -0.02 0.00 0.63 0.00 0.00 28.75 29.30 2khq h GLU 13 CO -0.01 0.40 -1.18 0.28 -0.73 0.00 0.00 179.01 177.77 2khq h VAL 14 N 0.62 0.52 0.00 0.32 2.07 -1.36 -3.35 116.25 115.07 2khq h VAL 14 Ca 0.17 -1.94 -0.27 0.00 0.82 0.00 0.00 66.70 65.48 2khq h VAL 14 Cb -0.07 2.06 -0.05 0.00 -1.52 0.00 0.00 31.29 31.71 2khq h VAL 14 CO -0.04 0.30 -2.02 0.59 0.02 0.00 0.00 177.57 176.42 2khq n ASN 15 N -2.94 2.36 0.00 0.57 3.02 -0.50 -4.78 115.26 113.00 2khq n ASN 15 Ca -0.06 -0.08 0.00 0.00 -0.03 0.00 0.00 54.58 54.41 2khq n ASN 15 Cb 0.79 -0.04 0.00 0.00 -0.61 0.00 0.00 39.78 39.92 2khq n ASN 15 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 2khq n LYS 16 N -2.92 2.33 0.01 3.52 4.76 0.77 -4.84 118.16 121.78 2khq n LYS 16 Ca -0.30 0.00 -0.14 0.00 -2.87 0.00 0.00 58.31 55.00 2khq n LYS 16 Cb 0.87 -0.78 -0.09 0.00 -1.84 0.00 0.00 35.03 33.19 2khq n LYS 16 CO 0.00 0.00 0.00 1.25 -1.37 0.00 0.00 177.40 177.28 2khq h LEU 17 N 0.00 -1.57 -0.41 -0.35 5.85 -1.40 -0.43 115.31 117.01 2khq h LEU 17 Ca 0.00 0.19 0.00 0.00 0.84 0.00 0.00 57.88 58.91 2khq h LEU 17 Cb 0.00 0.62 0.00 0.00 0.37 0.00 0.00 40.66 41.65 2khq h LEU 17 CO 0.00 -0.48 0.00 -0.81 -0.34 0.00 0.00 178.44 176.81 2khq n PRO 18 N -5.44 1.26 -0.05 5.25 -0.05 -1.26 -3.61 135.00 131.09 2khq n PRO 18 Ca -0.06 -0.40 -0.06 0.00 -0.05 0.00 0.00 63.50 62.93 2khq n PRO 18 Cb 0.38 -1.19 -0.08 0.00 -0.05 0.00 0.00 33.50 32.56 2khq n PRO 18 CO 0.00 0.00 0.00 0.72 -0.05 0.00 0.00 175.50 176.17 2khq n HIS 19 N -0.27 0.00 -3.26 0.54 8.25 -0.39 -5.02 115.22 115.07 2khq n HIS 19 Ca 0.09 0.00 -0.25 0.00 -0.26 0.00 0.00 57.72 57.29 2khq n HIS 19 Cb 0.12 -0.51 -0.01 0.00 1.12 0.00 0.00 29.99 30.71 2khq n HIS 19 CO 0.00 0.00 0.00 0.14 0.64 0.00 0.00 176.34 177.12 2khq s VAL 20 N -2.25 5.06 0.78 1.59 -7.23 -0.31 -5.09 120.40 112.94 2khq s VAL 20 Ca -0.07 -0.25 -0.12 0.00 -1.81 0.00 0.00 61.98 59.73 2khq s VAL 20 Cb 0.03 -3.83 0.06 0.00 0.56 0.00 0.00 36.38 33.20 2khq s VAL 20 CO 0.40 -0.55 1.12 -0.94 -0.31 0.00 0.00 175.10 174.82 2khq s SER 21 N -3.85 4.78 0.40 4.85 1.04 -1.26 -4.81 113.70 114.85 2khq s SER 21 Ca 0.42 1.07 0.06 0.00 0.48 0.00 0.00 55.95 57.98 2khq s SER 21 Cb -0.10 -1.75 0.81 0.00 0.10 0.00 0.00 66.02 65.08 2khq s SER 21 CO 0.36 -1.76 2.03 -0.33 0.98 0.00 0.00 173.24 174.52 2khq h GLU 22 N -0.95 0.55 -0.91 4.02 5.08 -1.98 0.36 114.58 120.76 2khq h GLU 22 Ca -0.46 -0.04 -0.01 0.00 -1.00 0.00 0.00 59.36 57.84 2khq h GLU 22 Cb 1.28 -0.12 -0.04 0.00 0.50 0.00 0.00 28.75 30.37 2khq h GLU 22 CO 0.63 0.40 0.52 0.66 -1.00 0.00 0.00 179.01 180.21 2khq h SER 23 N 0.57 1.12 0.44 1.42 4.64 -2.00 -1.19 113.55 118.55 2khq h SER 23 Ca 0.15 -0.09 -0.19 0.00 -0.47 0.00 0.00 61.79 61.19 2khq h SER 23 Cb -0.01 -0.28 -0.01 0.00 -0.31 0.00 0.00 62.40 61.79 2khq h SER 23 CO -0.03 0.89 -0.80 0.74 -0.87 0.00 0.00 176.83 176.76 2khq h THR 24 N 1.27 1.44 -0.65 2.95 2.02 -1.49 -3.07 112.91 115.38 2khq h THR 24 Ca 0.32 -2.37 0.08 0.00 0.77 0.00 0.00 66.41 65.21 2khq h THR 24 Cb -0.00 2.30 -0.06 0.00 -1.74 0.00 0.00 68.15 68.64 2khq h THR 24 CO -0.05 0.70 0.32 0.11 0.37 0.00 0.00 175.52 176.97 2khq h LYS 25 N 0.17 0.56 -0.64 6.66 1.57 0.19 -1.71 116.57 123.38 2khq h LYS 25 Ca -0.04 -0.03 0.10 0.00 -1.87 0.00 0.00 60.65 58.81 2khq h LYS 25 Cb 1.40 -0.13 -0.07 0.00 0.08 0.00 0.00 32.23 33.50 2khq h LYS 25 CO 0.13 0.37 0.25 -0.09 -0.57 0.00 0.00 179.45 179.54 2khq h ARG 26 N 0.58 0.43 0.15 3.15 2.43 -1.14 0.07 114.38 120.06 2khq h ARG 26 Ca 0.31 -0.03 0.00 0.00 -0.81 0.00 0.00 59.98 59.46 2khq h ARG 26 Cb 0.28 -0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 29.73 2khq h ARG 26 CO -0.23 0.28 -0.13 0.45 -1.51 0.00 0.00 179.97 178.83 2khq h HIS 27 N 0.44 -0.34 -0.10 2.20 3.86 -1.30 0.21 115.15 120.12 2khq h HIS 27 Ca 0.32 0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.53 2khq h HIS 27 Cb 0.40 0.13 -0.00 0.00 1.06 0.00 0.00 27.41 29.00 2khq h HIS 27 CO -0.16 -0.20 0.05 1.88 0.86 0.00 0.00 177.93 180.36 2khq h TYR 28 N -0.30 0.14 -0.40 2.45 -1.99 -1.10 -1.31 116.97 114.47 2khq h TYR 28 Ca -0.00 -0.01 -0.15 0.00 2.00 0.00 0.00 58.73 60.58 2khq h TYR 28 Cb 0.27 -0.04 -0.01 0.00 2.00 0.00 0.00 36.73 38.95 2khq h TYR 28 CO -0.12 0.19 -0.34 0.93 -0.00 0.00 0.00 178.16 178.83 2khq h GLU 29 N 0.05 0.91 -0.70 4.88 5.08 -0.85 0.15 114.58 124.09 2khq h GLU 29 Ca 0.03 -0.45 -0.07 0.00 -1.00 0.00 0.00 59.36 57.88 2khq h GLU 29 Cb 0.10 -0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.32 2khq h GLU 29 CO -0.00 1.10 0.15 0.77 -1.00 0.00 0.00 179.01 180.02 2khq h SER 30 N 0.75 1.07 -0.41 1.42 0.02 -0.57 0.16 113.55 116.00 2khq h SER 30 Ca 0.07 -0.24 -0.01 0.00 -0.84 0.00 0.00 61.79 60.78 2khq h SER 30 Cb 0.91 -0.28 -0.02 0.00 0.14 0.00 0.00 62.40 63.15 2khq h SER 30 CO 0.08 1.04 0.23 0.00 -1.14 0.00 0.00 176.83 177.04 2khq h ALA 31 N 1.09 0.52 -0.66 3.77 0.00 -0.94 -2.12 119.26 120.92 2khq h ALA 31 Ca 0.22 -0.08 0.08 0.00 0.00 0.00 0.00 54.91 55.12 2khq h ALA 31 Cb 0.40 -0.16 -0.04 0.00 0.00 0.00 0.00 17.79 17.98 2khq h ALA 31 CO 0.01 0.05 0.44 -0.92 0.00 0.00 0.00 179.25 178.82 2khq h TYR 32 N 0.53 0.63 -0.50 0.00 3.20 -0.24 -0.10 116.97 120.49 2khq h TYR 32 Ca 0.14 0.02 -0.05 0.00 3.14 0.00 0.00 58.73 61.98 2khq h TYR 32 Cb 0.05 -0.21 -0.02 0.00 1.54 0.00 0.00 36.73 38.10 2khq h TYR 32 CO -0.02 0.32 0.12 0.87 -1.64 0.00 0.00 178.16 177.81 2khq h LYS 33 N 0.61 0.80 -0.41 1.82 6.56 -0.33 0.44 116.57 126.07 2khq h LYS 33 Ca 0.29 -0.19 -0.07 0.00 -1.06 0.00 0.00 60.65 59.62 2khq h LYS 33 Cb 0.36 -0.10 -0.02 0.00 -0.57 0.00 0.00 32.23 31.89 2khq h LYS 33 CO -0.09 0.77 -0.02 0.45 -2.06 0.00 0.00 179.45 178.50 2khq h HIS 34 N 0.69 0.72 -0.17 -1.35 3.86 -0.87 -2.16 115.15 115.87 2khq h HIS 34 Ca 0.16 -0.10 -0.09 0.00 -1.16 0.00 0.00 60.37 59.19 2khq h HIS 34 Cb 0.33 -0.20 -0.00 0.00 1.06 0.00 0.00 27.41 28.60 2khq h HIS 34 CO 0.02 0.69 -0.23 0.82 0.86 0.00 0.00 177.93 180.10 2khq h ILE 35 N 0.64 1.35 0.00 2.45 2.04 -0.48 -0.53 117.51 122.97 2khq h ILE 35 Ca 0.13 -1.44 -0.03 0.00 1.00 0.00 0.00 64.86 64.52 2khq h ILE 35 Cb 0.43 1.89 -0.00 0.00 -0.74 0.00 0.00 36.82 38.40 2khq h ILE 35 CO 0.02 0.43 -0.15 0.50 0.00 0.00 0.00 178.15 178.95 2khq h LYS 36 N 0.08 0.00 0.15 2.37 3.64 -0.07 0.37 116.57 123.12 2khq h LYS 36 Ca 0.02 0.00 -0.31 0.00 -1.27 0.00 0.00 60.65 59.09 2khq h LYS 36 Cb 0.79 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.62 2khq h LYS 36 CO 0.05 0.15 -1.51 0.22 -2.27 0.00 0.00 179.45 176.10 2khq h ASP 37 N 0.00 0.49 0.00 4.20 3.58 -1.22 -3.35 116.42 120.12 2khq h ASP 37 Ca -0.00 -0.64 -0.02 0.00 0.42 0.00 0.00 57.03 56.79 2khq h ASP 37 Cb 0.30 -0.16 -0.00 0.00 1.72 0.00 0.00 39.33 41.19 2khq h ASP 37 CO 0.02 1.52 -0.27 0.45 -2.88 0.00 0.00 179.24 178.09 2khq h HIS 38 N 0.09 0.00 -0.98 0.28 3.86 -0.78 -3.39 115.15 114.23 2khq h HIS 38 Ca -0.24 0.00 -0.48 0.00 -1.16 0.00 0.00 60.37 58.49 2khq h HIS 38 Cb 2.04 0.00 -0.17 0.00 1.06 0.00 0.00 27.41 30.35 2khq h HIS 38 CO 0.08 0.33 0.34 1.19 0.86 0.00 0.00 177.93 180.73 2khq n PHE 39 N -4.67 1.47 -1.73 2.45 3.72 0.13 -4.92 117.46 113.90 2khq n PHE 39 Ca -0.07 -1.91 -0.42 0.00 -0.05 0.00 0.00 57.45 55.01 2khq n PHE 39 Cb 0.23 -1.40 -0.03 0.00 -0.94 0.00 0.00 39.48 37.33 2khq n PHE 39 CO 0.00 0.00 0.00 1.03 -0.05 0.00 0.00 176.76 177.74 2khq s ARG 40 N -1.49 3.00 -0.54 -1.08 0.52 -1.26 -1.97 118.95 116.14 2khq s ARG 40 Ca 0.60 1.70 0.00 0.00 -0.52 0.00 0.00 55.73 57.50 2khq s ARG 40 Cb 0.38 -4.36 0.00 0.00 0.52 0.00 0.00 34.95 31.49 2khq s ARG 40 CO -0.21 -2.25 0.00 0.72 0.02 0.00 0.00 175.30 173.58 2khq n HIS 41 N 12.01 0.00 -2.97 -0.53 8.25 -1.26 -4.96 115.22 125.76 2khq n HIS 41 Ca 0.28 0.00 -0.41 0.00 -0.26 0.00 0.00 57.72 57.34 2khq n HIS 41 Cb 0.47 -1.81 -0.05 0.00 1.12 0.00 0.00 29.99 29.73 2khq n HIS 41 CO 0.00 0.00 0.00 0.21 0.64 0.00 0.00 176.34 177.19 2khq s LYS 42 N -2.04 4.27 0.56 -0.41 2.20 -0.83 -4.90 119.74 118.59 2khq s LYS 42 Ca 0.00 0.88 -0.18 0.00 -0.36 0.00 0.00 55.97 56.31 2khq s LYS 42 Cb 0.00 -3.58 -0.05 0.00 -1.51 0.00 0.00 37.83 32.69 2khq s LYS 42 CO 0.00 -0.30 1.09 -0.51 -0.36 0.00 0.00 175.35 175.27 2khq s LEU 43 N 2.07 3.66 0.30 5.43 1.43 -1.26 -0.53 118.68 129.77 2khq s LEU 43 Ca 0.35 2.01 0.25 0.00 -1.03 0.00 0.00 54.13 55.71 2khq s LEU 43 Cb -0.16 -4.56 1.02 0.00 0.03 0.00 0.00 46.19 42.51 2khq s LEU 43 CO 0.12 -1.17 1.76 0.17 0.23 0.00 0.00 176.35 177.45 2khq h LEU 44 N 0.92 0.00 -2.52 1.79 -0.00 -1.75 -2.73 115.31 111.02 2khq h LEU 44 Ca -0.49 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.39 2khq h LEU 44 Cb 1.24 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.90 2khq h LEU 44 CO 0.57 0.00 0.00 2.29 -0.00 0.00 0.00 178.44 181.30 2khq n LYS 45 N -2.38 2.80 -0.09 0.17 2.85 -1.26 -3.58 118.16 116.67 2khq n LYS 45 Ca 0.02 -2.40 0.02 0.00 -1.05 0.00 0.00 58.31 54.90 2khq n LYS 45 Cb 0.26 -1.61 0.03 0.00 -0.65 0.00 0.00 35.03 33.07 2khq n LYS 45 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 177.40 176.95 2khq n ASP 46 N 1.27 1.31 -4.61 -5.58 5.68 -1.03 -5.02 116.55 108.57 2khq n ASP 46 Ca 0.22 -2.02 -0.43 0.00 -0.50 0.00 0.00 54.79 52.07 2khq n ASP 46 Cb 0.63 -0.13 -0.02 0.00 -1.14 0.00 0.00 41.12 40.46 2khq n ASP 46 CO 0.00 0.00 0.00 -0.63 -1.33 0.00 0.00 177.20 175.24 2khq s ILE 47 N -1.06 3.94 0.66 2.12 -1.09 -1.23 -4.99 121.20 119.56 2khq s ILE 47 Ca 0.07 1.01 -0.09 0.00 -2.23 0.00 0.00 60.65 59.41 2khq s ILE 47 Cb 0.07 -4.11 0.02 0.00 -1.58 0.00 0.00 42.46 36.86 2khq s ILE 47 CO 0.01 -0.59 1.01 -0.54 -1.23 0.00 0.00 174.94 173.60 2khq s LYS 48 N 4.68 2.84 0.24 2.79 1.02 -1.26 -4.44 119.74 125.61 2khq s LYS 48 Ca 0.62 0.23 -0.00 0.00 0.02 0.00 0.00 55.97 56.83 2khq s LYS 48 Cb -0.16 -2.13 0.28 0.00 -0.52 0.00 0.00 37.83 35.30 2khq s LYS 48 CO 0.29 -0.92 1.64 0.00 -0.92 0.00 0.00 175.35 175.44 2khq h ARG 49 N -0.46 0.54 -0.29 1.68 -0.00 -1.95 -0.93 114.38 112.97 2khq h ARG 49 Ca -0.45 -0.25 -0.17 0.00 -0.50 0.00 0.00 59.98 58.61 2khq h ARG 49 Cb 1.26 -0.01 -0.00 0.00 0.00 0.00 0.00 29.97 31.21 2khq h ARG 49 CO 0.62 0.81 -0.49 1.79 0.00 0.00 0.00 179.97 182.71 2khq h THR 50 N 0.46 1.29 -0.65 2.04 1.35 -1.93 0.12 112.91 115.58 2khq h THR 50 Ca 0.05 -1.68 -0.07 0.00 -0.55 0.00 0.00 66.41 64.16 2khq h THR 50 Cb 0.81 1.58 -0.03 0.00 -1.73 0.00 0.00 68.15 68.78 2khq h THR 50 CO 0.07 0.54 0.14 -0.33 -0.25 0.00 0.00 175.52 175.69 2khq h GLU 51 N 0.62 1.05 -0.36 4.72 3.07 -1.89 -0.06 114.58 121.72 2khq h GLU 51 Ca 0.03 -0.25 -0.15 0.00 -0.50 0.00 0.00 59.36 58.49 2khq h GLU 51 Cb 1.07 -0.14 -0.01 0.00 -0.84 0.00 0.00 28.75 28.83 2khq h GLU 51 CO 0.11 0.94 -0.36 -0.92 -1.40 0.00 0.00 179.01 177.38 2khq h TYR 52 N 0.99 1.01 -0.54 4.33 3.20 -1.00 -2.59 116.97 122.39 2khq h TYR 52 Ca 0.20 -0.29 -0.12 0.00 3.14 0.00 0.00 58.73 61.66 2khq h TYR 52 Cb 0.38 -0.22 -0.02 0.00 1.54 0.00 0.00 36.73 38.42 2khq h TYR 52 CO 0.03 1.09 -0.13 0.37 -1.64 0.00 0.00 178.16 177.88 2khq h GLN 53 N 0.70 1.04 0.00 1.82 5.75 -0.49 -1.80 115.11 122.13 2khq h GLN 53 Ca 0.06 -0.40 -0.08 0.00 -0.15 0.00 0.00 58.65 58.09 2khq h GLN 53 Cb 0.93 -0.06 -0.01 0.00 1.07 0.00 0.00 27.48 29.41 2khq h GLN 53 CO 0.09 1.09 -0.37 1.57 -2.65 0.00 0.00 178.83 178.55 2khq h LYS 54 N 0.91 0.00 -0.36 1.69 2.10 -0.98 0.18 116.57 120.12 2khq h LYS 54 Ca 0.14 0.00 -0.04 0.00 -2.00 0.00 0.00 60.65 58.74 2khq h LYS 54 Cb 0.70 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 32.02 2khq h LYS 54 CO 0.05 0.37 0.06 0.35 -2.00 0.00 0.00 179.45 178.29 2khq h PHE 55 N 0.00 0.63 -0.63 0.07 3.57 -1.15 -2.51 116.94 116.92 2khq h PHE 55 Ca -0.00 -0.09 -0.08 0.00 3.53 0.00 0.00 57.97 61.33 2khq h PHE 55 Cb 0.69 -0.17 -0.02 0.00 2.79 0.00 0.00 35.95 39.23 2khq h PHE 55 CO 0.00 0.65 0.07 -0.07 -2.23 0.00 0.00 178.31 176.73 2khq h LEU 56 N 0.43 1.00 -1.11 0.59 3.38 -0.54 -1.49 115.31 117.57 2khq h LEU 56 Ca 0.11 -0.25 0.02 0.00 0.09 0.00 0.00 57.88 57.85 2khq h LEU 56 Cb 0.36 -0.27 -0.05 0.00 0.09 0.00 0.00 40.66 40.79 2khq h LEU 56 CO 0.01 1.01 0.60 0.78 0.09 0.00 0.00 178.44 180.93 2khq h ASN 57 N 0.97 1.03 -0.13 -0.43 2.35 -0.54 0.16 115.58 119.00 2khq h ASN 57 Ca 0.19 -0.02 -0.20 0.00 -0.55 0.00 0.00 56.30 55.72 2khq h ASN 57 Cb 0.46 -0.25 0.01 0.00 0.05 0.00 0.00 38.32 38.58 2khq h ASN 57 CO 0.02 0.74 -0.70 -0.08 -1.65 0.00 0.00 177.43 175.76 2khq h GLU 58 N 1.21 0.70 -0.24 0.81 4.81 -1.25 -3.12 114.58 117.50 2khq h GLU 58 Ca 0.34 -0.58 -0.07 0.00 -0.13 0.00 0.00 59.36 58.91 2khq h GLU 58 Cb -0.11 0.12 -0.01 0.00 0.63 0.00 0.00 28.75 29.38 2khq h GLU 58 CO -0.08 1.19 -0.17 -0.92 -0.73 0.00 0.00 179.01 178.30 2khq h TYR 59 N 0.39 0.45 0.00 0.92 3.20 -0.70 -1.26 116.97 119.96 2khq h TYR 59 Ca -0.05 -0.07 0.00 0.00 3.14 0.00 0.00 58.73 61.74 2khq h TYR 59 Cb 1.34 -0.12 0.00 0.00 1.54 0.00 0.00 36.73 39.49 2khq h TYR 59 CO 0.10 0.57 0.00 0.41 -1.64 0.00 0.00 178.16 177.60 2khq n GLY 60 N -0.60 -1.20 0.10 1.82 0.00 0.49 -0.27 105.19 105.53 2khq n GLY 60 Ca -0.00 -0.09 0.05 0.00 0.00 0.00 0.00 46.02 45.98 2khq n GLY 60 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2khq n LEU 61 N -1.41 0.77 -0.09 0.99 4.77 -0.50 -0.48 117.00 121.04 2khq n LEU 61 Ca 0.08 0.32 -0.11 0.00 -0.03 0.00 0.00 56.01 56.27 2khq n LEU 61 Cb 0.24 0.03 -0.11 0.00 -2.33 0.00 0.00 43.42 41.25 2khq n LEU 61 CO 0.20 0.02 -1.08 0.35 -1.33 0.00 0.00 177.39 175.55 2khq n THR 62 N -2.76 1.13 -4.52 -5.08 -2.24 -0.98 -4.76 114.28 95.07 2khq n THR 62 Ca -0.06 -0.58 -0.25 0.00 -2.27 0.00 0.00 64.05 60.88 2khq n THR 62 Cb 0.72 -0.85 -0.10 0.00 -2.10 0.00 0.00 70.33 68.00 2khq n THR 62 CO 0.00 0.00 0.00 -1.00 -0.57 0.00 0.00 175.07 173.50 2khq s HIS 63 N -2.40 2.31 0.97 4.78 3.76 0.63 -5.10 115.29 120.25 2khq s HIS 63 Ca -0.16 -0.55 -0.15 0.00 -0.15 0.00 0.00 55.06 54.05 2khq s HIS 63 Cb 0.06 -1.35 0.18 0.00 1.11 0.00 0.00 32.58 32.58 2khq s HIS 63 CO 0.58 0.51 1.19 -1.54 -0.85 0.00 0.00 174.74 174.63 2khq s SER 64 N -3.58 2.98 0.10 1.40 1.04 -1.26 -4.54 113.70 109.85 2khq s SER 64 Ca 0.32 0.68 -0.19 0.00 0.48 0.00 0.00 55.95 57.24 2khq s SER 64 Cb 0.03 -1.03 -0.07 0.00 0.10 0.00 0.00 66.02 65.06 2khq s SER 64 CO 0.16 -2.85 1.66 0.22 0.98 0.00 0.00 173.24 173.40 2khq h TYR 65 N -1.71 0.35 -0.65 5.02 3.20 -1.94 -1.69 116.97 119.55 2khq h TYR 65 Ca -0.47 -0.02 -0.02 0.00 3.14 0.00 0.00 58.73 61.36 2khq h TYR 65 Cb 1.30 -0.11 -0.03 0.00 1.54 0.00 0.00 36.73 39.43 2khq h TYR 65 CO -0.60 0.36 0.34 1.49 -1.64 0.00 0.00 178.16 178.11 2khq h GLU 66 N 0.24 0.91 -0.23 1.82 4.81 -1.98 0.27 114.58 120.41 2khq h GLU 66 Ca 0.08 -0.10 -0.04 0.00 -0.13 0.00 0.00 59.36 59.17 2khq h GLU 66 Cb 0.15 -0.18 -0.01 0.00 0.63 0.00 0.00 28.75 29.35 2khq h GLU 66 CO -0.01 0.68 -0.00 1.15 -0.73 0.00 0.00 179.01 180.10 2khq h THR 67 N 0.91 1.26 -0.13 0.32 2.02 -1.85 0.16 112.91 115.60 2khq h THR 67 Ca 0.23 -0.90 -0.15 0.00 0.77 0.00 0.00 66.41 66.36 2khq h THR 67 Cb 0.05 1.40 -0.01 0.00 -1.74 0.00 0.00 68.15 67.85 2khq h THR 67 CO -0.03 0.28 -0.55 -0.29 0.37 0.00 0.00 175.52 175.30 2khq h ILE 68 N 0.17 1.35 -0.48 3.11 2.10 -0.98 0.30 117.51 123.07 2khq h ILE 68 Ca 0.06 -1.83 -0.01 0.00 1.08 0.00 0.00 64.86 64.17 2khq h ILE 68 Cb 0.41 1.85 -0.02 0.00 -1.09 0.00 0.00 36.82 37.97 2khq h ILE 68 CO 0.01 0.55 0.27 -0.09 -1.08 0.00 0.00 178.15 177.82 2khq h ARG 69 N 0.29 0.67 -0.27 2.19 2.43 -0.30 -0.68 114.38 118.70 2khq h ARG 69 Ca 0.00 -0.07 -0.14 0.00 -0.81 0.00 0.00 59.98 58.96 2khq h ARG 69 Cb 1.05 -0.13 -0.01 0.00 -0.42 0.00 0.00 29.97 30.46 2khq h ARG 69 CO 0.09 0.51 -0.41 0.87 -1.51 0.00 0.00 179.97 179.53 2khq h LYS 70 N 0.64 0.65 -0.14 0.20 1.57 -0.82 -2.30 116.57 116.37 2khq h LYS 70 Ca 0.17 -0.34 0.05 0.00 -1.87 0.00 0.00 60.65 58.66 2khq h LYS 70 Cb 0.03 0.01 -0.05 0.00 0.08 0.00 0.00 32.23 32.30 2khq h LYS 70 CO -0.03 0.94 -0.21 1.25 -0.57 0.00 0.00 179.45 180.83 2khq h LEU 71 N 0.53 -0.65 -0.91 2.94 5.85 -0.52 0.85 115.31 123.40 2khq h LEU 71 Ca 0.04 0.11 0.10 0.00 0.84 0.00 0.00 57.88 58.98 2khq h LEU 71 Cb 0.93 0.30 -0.08 0.00 0.37 0.00 0.00 40.66 42.18 2khq h LEU 71 CO 0.08 -0.26 0.55 -1.13 -0.34 0.00 0.00 178.44 177.34 2khq h ASN 72 N -0.26 0.81 -0.59 1.25 -1.24 -1.03 -1.41 115.58 113.10 2khq h ASN 72 Ca 0.10 0.04 -0.03 0.00 0.71 0.00 0.00 56.30 57.12 2khq h ASN 72 Cb 0.41 -0.12 -0.03 0.00 0.73 0.00 0.00 38.32 39.32 2khq h ASN 72 CO -0.29 0.45 0.24 -1.28 -1.29 0.00 0.00 177.43 175.26 2khq h SER 73 N 0.91 0.81 0.26 1.15 0.87 -0.70 0.20 113.55 117.04 2khq h SER 73 Ca 0.44 -0.17 -0.01 0.00 -1.23 0.00 0.00 61.79 60.82 2khq h SER 73 Cb 0.39 -0.21 0.00 0.00 -0.44 0.00 0.00 62.40 62.14 2khq h SER 73 CO -0.25 0.76 -0.12 1.88 -0.53 0.00 0.00 176.83 178.57 2khq h TYR 74 N 0.81 -0.32 -0.40 2.24 0.05 -0.03 -1.32 116.97 118.00 2khq h TYR 74 Ca 0.20 -0.01 -0.05 0.00 0.05 0.00 0.00 58.73 58.92 2khq h TYR 74 Cb 0.20 0.11 -0.02 0.00 1.01 0.00 0.00 36.73 38.03 2khq h TYR 74 CO 0.01 -0.10 0.05 0.82 -1.05 0.00 0.00 178.16 177.89 2khq h ILE 75 N -0.49 1.25 -0.81 -2.88 2.04 -1.23 -1.33 117.51 114.05 2khq h ILE 75 Ca -0.04 -0.90 -0.02 0.00 1.00 0.00 0.00 64.86 64.91 2khq h ILE 75 Cb 0.37 1.06 -0.04 0.00 -0.74 0.00 0.00 36.82 37.46 2khq h ILE 75 CO 0.06 0.31 0.44 -0.09 0.00 0.00 0.00 178.15 178.86 2khq h ARG 76 N 0.52 1.14 -0.67 2.37 2.43 -0.97 -0.47 114.38 118.72 2khq h ARG 76 Ca 0.12 -0.13 -0.07 0.00 -0.81 0.00 0.00 59.98 59.09 2khq h ARG 76 Cb 0.39 -0.22 -0.03 0.00 -0.42 0.00 0.00 29.97 29.70 2khq h ARG 76 CO 0.01 0.84 0.15 -0.97 -1.51 0.00 0.00 179.97 178.49 2khq h ASN 77 N 1.14 1.03 -0.40 -3.80 -0.73 -0.90 0.37 115.58 112.30 2khq h ASN 77 Ca 0.29 -0.24 -0.04 0.00 1.87 0.00 0.00 56.30 58.18 2khq h ASN 77 Cb 0.04 -0.27 -0.02 0.00 0.27 0.00 0.00 38.32 38.34 2khq h ASN 77 CO -0.05 1.01 0.10 0.00 -0.37 0.00 0.00 177.43 178.13 2khq h ALA 78 N 1.06 0.53 -0.04 1.57 0.00 -0.62 -2.27 119.26 119.49 2khq h ALA 78 Ca 0.21 -0.19 -0.14 0.00 0.00 0.00 0.00 54.91 54.79 2khq h ALA 78 Cb 0.39 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 2khq h ALA 78 CO 0.01 0.20 -0.61 0.74 0.00 0.00 0.00 179.25 179.58 2khq h PHE 79 N 0.51 0.20 -0.57 0.00 0.04 -0.91 -2.08 116.94 114.12 2khq h PHE 79 Ca 0.13 -0.08 0.05 0.00 2.80 0.00 0.00 57.97 60.87 2khq h PHE 79 Cb 0.30 -0.03 -0.03 0.00 2.20 0.00 0.00 35.95 38.38 2khq h PHE 79 CO 0.02 0.72 0.38 0.22 -0.60 0.00 0.00 178.31 179.05 2khq h ASP 80 N 0.11 0.50 0.03 2.17 3.58 -0.00 0.13 116.42 122.94 2khq h ASP 80 Ca -0.01 -0.00 -0.21 0.00 0.42 0.00 0.00 57.03 57.23 2khq h ASP 80 Cb 1.10 -0.11 0.02 0.00 1.72 0.00 0.00 39.33 42.06 2khq h ASP 80 CO 0.09 0.33 -0.83 -0.78 -2.88 0.00 0.00 179.24 175.17 2khq h ASP 81 N 0.58 0.69 -0.64 2.28 3.58 -1.10 -1.33 116.42 120.48 2khq h ASP 81 Ca 0.24 -0.78 0.06 0.00 0.42 0.00 0.00 57.03 56.97 2khq h ASP 81 Cb 0.23 -0.21 -0.05 0.00 1.72 0.00 0.00 39.33 41.02 2khq h ASP 81 CO -0.07 1.38 0.35 0.00 -2.88 0.00 0.00 179.24 178.02 2khq h ALA 82 N 0.32 0.85 -0.03 -0.78 0.00 -0.68 0.24 119.26 119.17 2khq h ALA 82 Ca -0.11 0.02 -0.18 0.00 0.00 0.00 0.00 54.91 54.64 2khq h ALA 82 Cb 1.53 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 19.20 2khq h ALA 82 CO 0.16 0.02 -0.77 0.97 0.00 0.00 0.00 179.25 179.63 2khq h ILE 83 N 0.65 1.44 -0.15 0.00 2.10 -0.85 0.15 117.51 120.85 2khq h ILE 83 Ca 0.29 -2.33 -0.04 0.00 1.08 0.00 0.00 64.86 63.86 2khq h ILE 83 Cb 0.18 2.26 -0.01 0.00 -1.09 0.00 0.00 36.82 38.16 2khq h ILE 83 CO -0.18 0.68 -0.09 -0.74 -1.08 0.00 0.00 178.15 176.74 2khq h HIS 84 N 0.16 0.24 0.03 2.19 2.76 -0.28 -2.82 115.15 117.42 2khq h HIS 84 Ca -0.03 -0.02 -0.05 0.00 -2.20 0.00 0.00 60.37 58.07 2khq h HIS 84 Cb 1.35 -0.07 0.00 0.00 1.55 0.00 0.00 27.41 30.24 2khq h HIS 84 CO 0.03 0.33 -0.21 1.49 -1.30 0.00 0.00 177.93 178.26 2khq h GLU 85 N 0.22 0.06 0.00 5.26 4.22 -0.39 -3.48 114.58 120.47 2khq h GLU 85 Ca 0.05 -0.11 0.00 0.00 0.08 0.00 0.00 59.36 59.38 2khq h GLU 85 Cb 0.31 0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.60 2khq h GLU 85 CO 0.02 1.05 0.00 0.41 -2.18 0.00 0.00 179.01 178.31 2khq n GLY 86 N 1.62 1.42 0.24 1.92 0.00 -0.10 -5.01 105.19 105.28 2khq n GLY 86 Ca -0.12 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.81 2khq n GLY 86 CO 0.00 0.00 0.00 -1.82 0.00 0.00 0.00 173.32 171.50 2khq h TYR 87 N 0.00 0.86 -3.55 1.61 3.20 -1.07 -3.42 116.97 114.60 2khq h TYR 87 Ca 0.00 -0.26 -0.43 0.00 3.14 0.00 0.00 58.73 61.18 2khq h TYR 87 Cb 0.00 -0.18 -0.33 0.00 1.54 0.00 0.00 36.73 37.76 2khq h TYR 87 CO 0.00 1.01 -0.78 0.08 -1.64 0.00 0.00 178.16 176.83 2khq s VAL 88 N -4.27 0.71 0.31 1.81 1.01 -1.16 -4.96 120.40 113.84 2khq s VAL 88 Ca -0.09 -0.25 0.06 0.00 0.00 0.00 0.00 61.98 61.70 2khq s VAL 88 Cb 0.12 -0.68 0.07 0.00 0.00 0.00 0.00 36.38 35.89 2khq s VAL 88 CO 0.85 0.25 1.75 -0.29 0.00 0.00 0.00 175.10 177.66 2khq h ILE 89 N 5.90 1.27 -3.63 2.22 2.10 -1.90 -3.34 117.51 120.14 2khq h ILE 89 Ca -0.35 -1.30 -0.22 0.00 1.08 0.00 0.00 64.86 64.06 2khq h ILE 89 Cb 1.17 1.49 -0.28 0.00 -1.09 0.00 0.00 36.82 38.10 2khq h ILE 89 CO 0.48 0.40 -0.67 -1.59 -1.08 0.00 0.00 178.15 175.68 2khq s LYS 90 N -4.37 0.04 -0.04 2.19 -2.85 -1.26 -4.99 119.74 108.47 2khq s LYS 90 Ca -0.05 0.06 -0.14 0.00 -1.00 0.00 0.00 55.97 54.84 2khq s LYS 90 Cb 0.14 0.01 -0.05 0.00 -2.06 0.00 0.00 37.83 35.87 2khq s LYS 90 CO 0.77 -0.01 0.36 0.54 0.10 0.00 0.00 175.35 177.11 2khq s ASN 91 N 0.07 6.71 0.61 0.03 4.22 -1.26 -4.98 114.94 120.35 2khq s ASN 91 Ca -0.00 0.85 0.40 0.00 -2.14 0.00 0.00 52.86 51.97 2khq s ASN 91 Cb -0.01 -2.22 2.06 0.00 1.28 0.00 0.00 41.25 42.36 2khq s ASN 91 CO -0.00 0.31 2.22 -0.65 -2.04 0.00 0.00 177.10 176.94 2khq h PRO 92 N 4.97 0.00 -4.10 3.55 0.11 -1.91 -3.33 132.00 131.29 2khq h PRO 92 Ca -0.51 0.00 -0.65 0.00 0.11 0.00 0.00 66.00 64.95 2khq h PRO 92 Cb 1.22 0.00 0.01 0.00 0.11 0.00 0.00 31.00 32.34 2khq h PRO 92 CO 0.62 0.00 2.77 0.25 -0.21 0.00 0.00 178.00 181.44 2khq n THR 93 N -3.03 2.70 -0.09 -1.15 -2.24 -1.26 -4.32 114.28 104.89 2khq n THR 93 Ca -0.02 -2.22 -0.16 0.00 -2.27 0.00 0.00 64.05 59.39 2khq n THR 93 Cb 0.14 -2.44 -0.07 0.00 -2.10 0.00 0.00 70.33 65.85 2khq n THR 93 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2khq n TYR 94 N 6.38 0.00 -2.18 4.78 9.36 -1.25 -4.78 117.16 129.47 2khq n TYR 94 Ca 0.52 0.00 0.04 0.00 3.32 0.00 0.00 57.90 61.78 2khq n TYR 94 Cb 0.36 -0.65 0.06 0.00 -0.63 0.00 0.00 39.34 38.48 2khq n TYR 94 CO 0.00 0.00 0.00 0.36 0.22 0.00 0.00 176.86 177.44 2khq n LYS 95 N -3.43 0.41 -2.00 2.98 2.85 -1.26 -5.09 118.16 112.62 2khq n LYS 95 Ca -0.33 -2.19 -0.41 0.00 -1.05 0.00 0.00 58.31 54.32 2khq n LYS 95 Cb 0.79 -0.48 -0.02 0.00 -0.65 0.00 0.00 35.03 34.66 2khq n LYS 95 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 2khq s ALA 96 N -0.84 3.64 -0.06 0.58 0.00 -1.26 -5.01 121.76 118.80 2khq s ALA 96 Ca 0.31 1.34 0.04 0.00 0.00 0.00 0.00 51.96 53.65 2khq s ALA 96 Cb 0.33 -3.56 -0.02 0.00 0.00 0.00 0.00 23.12 19.87 2khq s ALA 96 CO -0.12 -0.76 -0.19 -2.00 0.00 0.00 0.00 175.76 172.70 2khq s GLU 97 N -0.37 2.61 -0.78 0.00 2.12 -1.26 -5.06 118.70 115.95 2khq s GLU 97 Ca 0.60 -0.78 -0.26 0.00 0.36 0.00 0.00 54.97 54.88 2khq s GLU 97 Cb -0.42 -2.31 0.01 0.00 0.26 0.00 0.00 34.13 31.67 2khq s GLU 97 CO 0.43 0.48 1.52 -0.51 -0.54 0.00 0.00 175.26 176.65 2khq s LEU 98 N -0.38 3.26 -0.60 2.70 1.43 -1.26 -4.87 118.68 118.96 2khq s LEU 98 Ca 0.03 -0.48 -0.02 0.00 -1.03 0.00 0.00 54.13 52.64 2khq s LEU 98 Cb -0.12 -2.55 0.16 0.00 0.03 0.00 0.00 46.19 43.70 2khq s LEU 98 CO 0.02 -2.00 0.40 -2.28 0.23 0.00 0.00 176.35 172.72 2khq s HIS 99 N 6.86 3.38 -0.22 0.29 2.46 -1.26 -5.05 115.29 121.75 2khq s HIS 99 Ca 0.49 -2.79 -0.07 0.00 0.47 0.00 0.00 55.06 53.15 2khq s HIS 99 Cb -0.07 -3.14 -0.03 0.00 -0.13 0.00 0.00 32.58 29.21 2khq s HIS 99 CO 0.10 -0.83 0.06 0.00 -2.47 0.00 0.00 174.74 171.61 2khq s ALA 100 N -0.08 3.26 -1.69 1.58 0.00 -1.26 -3.99 121.76 119.58 2khq s ALA 100 Ca 0.17 -0.95 0.19 0.00 0.00 0.00 0.00 51.96 51.37 2khq s ALA 100 Cb -0.21 -1.99 0.51 0.00 0.00 0.00 0.00 23.12 21.43 2khq s ALA 100 CO -0.03 -0.17 1.43 0.45 0.00 0.00 0.00 175.76 177.44 2khq n SER 101 N 4.26 3.56 -4.56 0.00 2.88 0.36 -4.78 113.62 115.35 2khq n SER 101 Ca -0.16 -1.99 -0.43 0.00 -1.33 0.00 0.00 58.87 54.96 2khq n SER 101 Cb 0.52 -0.38 -0.00 0.00 -0.75 0.00 0.00 64.21 63.60 2khq n SER 101 CO 0.00 0.00 0.00 -0.69 -1.23 0.00 0.00 175.04 173.12 2khq s VAL 102 N -1.05 4.27 -0.41 2.46 1.01 -1.16 -4.93 120.40 120.59 2khq s VAL 102 Ca 0.40 -2.04 -0.17 0.00 0.00 0.00 0.00 61.98 60.17 2khq s VAL 102 Cb 0.21 -5.15 0.02 0.00 0.00 0.00 0.00 36.38 31.45 2khq s VAL 102 CO 0.28 -1.96 0.41 -0.76 0.00 0.00 0.00 175.10 173.06 2khq s LEU 103 N 3.79 4.85 0.11 3.92 1.43 -1.26 -4.91 118.68 126.61 2khq s LEU 103 Ca 0.52 -0.65 -0.21 0.00 -1.03 0.00 0.00 54.13 52.76 2khq s LEU 103 Cb 0.03 -2.35 -0.09 0.00 0.03 0.00 0.00 46.19 43.80 2khq s LEU 103 CO 0.07 -0.54 1.74 -0.33 0.23 0.00 0.00 176.35 177.52 2khq h GLU 104 N 8.68 0.20 -5.65 1.70 5.08 -2.02 -3.38 114.58 119.20 2khq h GLU 104 Ca -0.27 -0.02 -0.62 0.00 -1.00 0.00 0.00 59.36 57.46 2khq h GLU 104 Cb 1.12 -0.04 -0.13 0.00 0.50 0.00 0.00 28.75 30.19 2khq h GLU 104 CO 0.77 0.16 0.86 -1.58 -1.00 0.00 0.00 179.01 178.23 2khq s HIS 105 N -6.06 2.66 0.06 4.33 2.46 -1.26 -5.00 115.29 112.48 2khq s HIS 105 Ca -0.13 -0.67 -0.27 0.00 0.47 0.00 0.00 55.06 54.46 2khq s HIS 105 Cb 0.08 -4.43 -0.05 0.00 -0.13 0.00 0.00 32.58 28.05 2khq s HIS 105 CO 0.69 -1.75 0.85 -1.01 -2.47 0.00 0.00 174.74 171.04 2khq s HIS 106 N 4.27 3.75 -0.10 3.88 3.76 -1.26 -4.94 115.29 124.65 2khq s HIS 106 Ca 0.31 1.60 0.30 0.00 -0.15 0.00 0.00 55.06 57.11 2khq s HIS 106 Cb -0.10 -2.92 1.03 0.00 1.11 0.00 0.00 32.58 31.70 2khq s HIS 106 CO 0.04 0.22 1.86 1.25 -0.85 0.00 0.00 174.74 177.26 2khq h HIS 107 N 5.75 0.00 -3.41 1.40 2.76 -1.96 -3.46 115.15 116.22 2khq h HIS 107 Ca -0.43 0.00 -0.09 0.00 -2.20 0.00 0.00 60.37 57.65 2khq h HIS 107 Cb 1.21 0.00 -0.04 0.00 1.55 0.00 0.00 27.41 30.13 2khq h HIS 107 CO 0.65 0.00 0.08 -3.38 -1.30 0.00 0.00 177.93 173.98 2khq s HIS 108 N -3.51 0.39 0.37 5.26 -3.43 -1.26 -5.17 115.29 107.94 2khq s HIS 108 Ca 0.03 -0.87 -0.02 0.00 -0.80 0.00 0.00 55.06 53.41 2khq s HIS 108 Cb 0.08 0.47 -0.04 0.00 -1.43 0.00 0.00 32.58 31.66 2khq s HIS 108 CO 0.58 -1.33 0.60 -1.01 -2.00 0.00 0.00 174.74 171.58 2khq s HIS 109 N -2.94 3.51 0.00 0.38 0.09 -1.26 -5.18 115.29 109.89 2khq s HIS 109 Ca 0.20 0.49 0.00 0.00 -0.00 0.00 0.00 55.06 55.75 2khq s HIS 109 Cb -0.03 -2.01 0.00 0.00 -0.00 0.00 0.00 32.58 30.53 2khq s HIS 109 CO 0.13 0.04 0.16 1.58 -0.00 0.00 0.00 174.74 176.65